Structure of PDB 3t94 Chain C Binding Site BS01

Receptor Information
>3t94 Chain C (length=270) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIEQNEKASIGIIGGSGLYDPGIFSESKEIKVYTPYGQPSDFITIGKIGN
KSVAFLPRHGRGHRIPPHKINYRANIWALKELGVRWVISVSAVGSLRMDY
KLGDFVIPDQFIDMTKNREYSFFDGPVVAHVSMADPFCNSLRKLAIETAK
ELNIKTHESGTYICIEGPRFSTRAESRTWREVYKADIIGMTLVPEVNLAC
EAQMCYATIAMVTDYDVFAEIPVTAEEVTRVMAENTEKAKKLLYALIQKL
PEKPEEGSCSCCNSLKTALV
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain3t94 Chain C Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t94 A corrected space group for Sulfolobus sulfataricus 5'-deoxy-5'-methylthioadenosine phosphorylase II.
Resolution1.452 Å
Binding residue
(original residue number in PDB)		V93 G94 F170 I188 M190 D214 V228
Binding residue
(residue number reindexed from 1)		V93 G94 F170 I188 M190 D214 V228
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S16 P39 H63 I65 P66 A92 M190 T191 D214 D216 A225
Catalytic site (residue number reindexed from 1) S16 P39 H63 I65 P66 A92 M190 T191 D214 D216 A225
Enzyme Commision number 2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0017061 S-methyl-5-thioadenosine phosphorylase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0009116 nucleoside metabolic process
GO:0019509 L-methionine salvage from methylthioadenosine
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3t94, PDBe:3t94, PDBj:3t94
PDBsum3t94
PubMed22349226
UniProtQ97W94|MTAP_SACS2 S-methyl-5'-thioadenosine phosphorylase (Gene Name=mtnP)

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